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Certonardoside B2

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2b57fae7-00bf-4f87-83b7-138b1df40a8e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,5S)-5-[2-[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H72O12/c1-21(2)23(12-15-50-39-37(34(46)31(19-42)52-39)53-38-36(49-7)35(47)32(48-6)20-51-38)9-8-22(3)27-18-30(45)33-25-17-29(44)28-16-24(43)10-13-40(28,4)26(25)11-14-41(27,33)5/h21-39,42-47H,8-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41-/m1/s1
InChI Key YAWQNZMGMZHUNP-DCIWJXSCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H72O12
Molecular Weight 757.00 g/mol
Exact Mass 756.50237773 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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CHEMBL445039

2D Structure

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2D Structure of Certonardoside B2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6947 69.47%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6420 64.20%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.8270 82.70%
OATP1B3 inhibitior + 0.9277 92.77%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5777 57.77%
P-glycoprotein inhibitior + 0.7168 71.68%
P-glycoprotein substrate + 0.6615 66.15%
CYP3A4 substrate + 0.7593 75.93%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8171 81.71%
CYP3A4 inhibition - 0.9148 91.48%
CYP2C9 inhibition - 0.8608 86.08%
CYP2C19 inhibition - 0.8690 86.90%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9289 92.89%
CYP2C8 inhibition + 0.6431 64.31%
CYP inhibitory promiscuity - 0.9345 93.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6048 60.48%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7286 72.86%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.6048 60.48%
Human Ether-a-go-go-Related Gene inhibition + 0.6508 65.08%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6522 65.22%
skin sensitisation - 0.9243 92.43%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8177 81.77%
Acute Oral Toxicity (c) I 0.6946 69.46%
Estrogen receptor binding + 0.7494 74.94%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding - 0.6046 60.46%
Glucocorticoid receptor binding - 0.5124 51.24%
Aromatase binding + 0.6517 65.17%
PPAR gamma + 0.6687 66.87%
Honey bee toxicity - 0.5700 57.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.6555 65.55%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.15% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.10% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.63% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 94.21% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.54% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.22% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.97% 97.25%
CHEMBL204 P00734 Thrombin 91.73% 96.01%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.68% 89.05%
CHEMBL237 P41145 Kappa opioid receptor 91.38% 98.10%
CHEMBL2581 P07339 Cathepsin D 89.49% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.39% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.75% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 86.43% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.41% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.59% 94.23%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.36% 92.78%
CHEMBL242 Q92731 Estrogen receptor beta 84.29% 98.35%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.09% 95.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.89% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.70% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 82.25% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.14% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.09% 95.36%
CHEMBL2996 Q05655 Protein kinase C delta 81.67% 97.79%
CHEMBL5028 O14672 ADAM10 80.96% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.68% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 44566724
LOTUS LTS0004697
wikiData Q105345643